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MMsINC code: MMs02442583

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCCNCC)ccc2NCCNCC

InChI:

InChI=1/C22H28N4O2/c1-3-23-11-13-25-17-9-10-18(26-14-12-24-4-2)20-19(17)21(27)15-7-5-6-8-16(15)22(20)28/h5-10,23-26H,3-4,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6127 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -3.66622	SlogP: 2.5048	Reactive groups: 0

Topological Properties
Globularity: 0.0160123	Sterimol/B1: 2.1613	Sterimol/B2: 2.44319	Sterimol/B3: 2.96796
Sterimol/B4: 11.7968	Sterimol/L: 20.9334

Surface and Volume Properties
Accessible surface: 717.371	Positive charged surface: 516.389	Negative charged surface: 200.981	Volume: 384.625
Hydrophobic surface: 555.846	Hydrophilic surface: 161.525

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02442584
NCID-ZINC05114770